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Receptor Information

>6fet Chain A (length=329) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLL
KTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALE
AVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENH
HLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLAD
LKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQW
TDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWE
TWADLVHPDAQDILDTLEDNREWYQSTIP

Ligand ID

D68

InChI

InChI=1S/C30H34F4N4O6/c1-30(2)14-23(39)37(24(40)15-30)16-25(41)36-11-9-18(10-12-36)38-27(42)20-6-4-3-5-19(20)26(35-38)17-7-8-21(43-28(31)32)22(13-17)44-29(33)34/h3-4,7-8,13,18-20,28-29H,5-6,9-12,14-16H2,1-2H3/t19-,20+/m0/s1

InChIKey

WVAQTVIALKSAMT-VQTJNVASSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1(CC(=O)N(C(=O)C1)CC(=O)N2CCC(CC2)N3C(=O)C4CC=CCC4C(=N3)c5ccc(c(c5)OC(F)F)OC(F)F)C
CACTVS 3.385	CC1(C)CC(=O)N(CC(=O)N2CCC(CC2)N3N=C([CH]4CC=CC[CH]4C3=O)c5ccc(OC(F)F)c(OC(F)F)c5)C(=O)C1
OpenEye OEToolkits 2.0.6	CC1(CC(=O)N(C(=O)C1)CC(=O)N2CCC(CC2)N3C(=O)[C@@H]4CC=CC[C@@H]4C(=N3)c5ccc(c(c5)OC(F)F)OC(F)F)C
CACTVS 3.385	CC1(C)CC(=O)N(CC(=O)N2CCC(CC2)N3N=C([C@H]4CC=CC[C@H]4C3=O)c5ccc(OC(F)F)c(OC(F)F)c5)C(=O)C1

Formula

C30 H34 F4 N4 O6

Name

1-(2-{4-[(4aS,8aR)-4-[3,4-bis(difluoromethoxy)phenyl]-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)-4,4-dimethylpiperidine-2,6-dione

PDB chain

6fet Chain A Residue 517 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6fet hPDE4D2 structure with inhibitor NPD-1439
Resolution	1.88 Å
Binding residue (original residue number in PDB)	M273 N321 Y329 W332 T333 I336 M357 Q369 G371 F372 I376
Binding residue (residue number reindexed from 1)	M191 N239 Y247 W250 T251 I254 M275 Q287 G289 F290 I294
Annotation score	1
Binding affinity	BindingDB: Ki=0.301995nM

Enzyme Commision number

3.1.4.53: 3',5'-cyclic-AMP phosphodiesterase.

	Molecular Function
GO:0004114	3',5'-cyclic-nucleotide phosphodiesterase activity
GO:0008081	phosphoric diester hydrolase activity

	Biological Process
GO:0007165	signal transduction

PDB	RCSB:6fet, PDBe:6fet, PDBj:6fet
PDBsum	6fet
PubMed
UniProt	Q08499\|PDE4D_HUMAN 3',5'-cyclic-AMP phosphodiesterase 4D (Gene Name=PDE4D)

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Structure of PDB 6fet Chain A Binding Site BS02